N-(1-cycloheptylpiperidin-3-yl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 541714
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(n(nc(c1)C)C)C(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NC1CCCN(C1)C1CCCCCC1)C
• InChI: InChI=1S/C18H30N4O/c1-14-12-17(21(2)20-14)18(23)19-15-8-7-11-22(13-15)16-9-5-3-4-6-10-16/h12,15-16H,3-11,13H2,1-2H3,(H,19,23)
• InChIKey: JYFPAIURELKCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.545647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0647922
• LogD (pH = 7.4): 0.37444887
• Log P: 2.2548418
• 摩尔折射率: 104.251 cm^3
• 极化性: 35.665882 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3